2-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine

C22H26ClFN6O — CID 10095022

IUPAC2-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine
SMILESCN(C)CCOc1nccc(-c2c(-c3ccc(Cl)cc3F)n[nH]c2C2CCNCC2)n1
InChIInChI=1S/C22H26ClFN6O/c1-30(2)11-12-31-22-26-10-7-18(27-22)19-20(14-5-8-25-9-6-14)28-29-21(19)16-4-3-15(23)13-17(16)24/h3-4,7,10,13-14,25H,5-6,8-9,11-12H2,1-2H3,(H,28,29)
InChIKeyPWOBSWHBNQAZHG-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.73
Rot. Bonds7

About 2-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine

2-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine (PubChem CID 10095022) has the molecular formula C22H26ClFN6O and a molecular weight of 444.94 g/mol. Its IUPAC name is 2-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine
PubChem CID10095022
Molecular FormulaC22H26ClFN6O
Molecular Weight444.94 g/mol
Exact Mass444.18
IUPAC Name2-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine
SMILESCN(C)CCOc1nccc(-c2c(-c3ccc(Cl)cc3F)n[nH]c2C2CCNCC2)n1
InChIInChI=1S/C22H26ClFN6O/c1-30(2)11-12-31-22-26-10-7-18(27-22)19-20(14-5-8-25-9-6-14)28-29-21(19)16-4-3-15(23)13-17(16)24/h3-4,7,10,13-14,25H,5-6,8-9,11-12H2,1-2H3,(H,28,29)
InChIKeyPWOBSWHBNQAZHG-UHFFFAOYSA-N
XLogP3.73
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine (CID 10095022) is 2-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine is CN(C)CCOc1nccc(-c2c(-c3ccc(Cl)cc3F)n[nH]c2C2CCNCC2)n1.
What is the InChIKey of 2-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine?
The InChIKey is PWOBSWHBNQAZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN6O/c1-30(2)11-12-31-22-26-10-7-18(27-22)19-20(14-5-8-25-9-6-14)28-29-21(19)16-4-3-15(23)13-17(16)24/h3-4,7,10,13-14,25H,5-6,8-9,11-12H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine?
2-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine has a molecular weight of 444.94 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 10095022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).